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	hartrees
Energy at 0K	-367.934600
Energy at 298.15K	-367.941162
HF Energy	-367.934600
Nuclear repulsion energy	59.136960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2517	2415	36.27
2	A₁	2489	2388	28.50
3	A₁	1098	1053	0.35
4	A₁	1045	1002	168.32
5	A₁	547	525	2.10
6	A₂	236	226	0.00
7	E	2581	2477	84.56
7	E	2581	2477	84.55
8	E	2522	2419	13.32
8	E	2522	2419	13.33
9	E	1163	1116	9.09
9	E	1163	1116	9.09
10	E	1153	1107	0.84
10	E	1153	1107	0.84
11	E	854	820	2.28
11	E	854	820	2.28
12	E	404	387	0.53
12	E	404	387	0.53

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.378
P2	0.000	0.000	0.553
H3	0.000	-1.172	-1.685
H4	-1.015	0.586	-1.685
H5	1.015	0.586	-1.685
H6	0.000	1.242	1.218
H7	-1.076	-0.621	1.218
H8	1.076	-0.621	1.218

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9308	1.2118	1.2118	1.2118	2.8784	2.8784	2.8784
P2	1.9308		2.5260	2.5260	2.5260	1.4093	1.4093	1.4093
H3	1.2118	2.5260		2.0306	2.0306	3.7761	3.1449	3.1449
H4	1.2118	2.5260	2.0306		2.0306	3.1449	3.1449	3.7761
H5	1.2118	2.5260	2.0306	2.0306		3.1449	3.7761	3.1449
H6	2.8784	1.4093	3.7761	3.1449	3.1449		2.1514	2.1514
H7	2.8784	1.4093	3.1449	3.1449	3.7761	2.1514		2.1514
H8	2.8784	1.4093	3.1449	3.7761	3.1449	2.1514	2.1514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.193	B1	P2	H7	118.193
B1	P2	H8	118.193	P2	B1	H3	104.659
P2	B1	H4	104.659	P2	B1	H5	104.659
H3	B1	H4	113.824	H3	B1	H5	113.824
H4	B1	H5	113.824	H6	P2	H7	99.508
H6	P2	H8	99.508	H7	P2	H8	99.508

All results from a given calculation for BH₃PH₃ (borane phosphine)

using model chemistry: B3PW91/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	B	-0.509
2	P	0.090
3	H	0.048
4	H	0.048
5	H	0.048
6	H	0.092
7	H	0.092
8	H	0.092

	x	y	z	Total
	0.000	0.000	4.230	4.230
CHELPG
AIM
ESP

<r²>	51.174
(<r²>)^1/2	7.154

All results from a given calculation for BH3PH3 (borane phosphine)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for BH₃PH₃ (borane phosphine)